1,3-dimethoxypropane-1,3-diol;tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5-methylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C110H109F3Ir4N14O11-6 — CID 160899682

IUPAC1,3-dimethoxypropane-1,3-diol;tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5-methylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESC/N=C/c1ccccc1O.COC(O)CC(O)OC.COc1nc(C)cnc1-c1[c-]cc2c(c1)C(C)(C)c1ccccc1-2.COc1nc(C)cnc1-c1[c-]cc2c(c1)C(C)(C)c1ccccc1-2.COc1nc(C)cnc1-c1[c-]cc2c(c1)C(C)(C)c1ccccc1-2.COc1nc(C)cnc1-c1[c-]cc2c(c1)C(C)(C)c1ccccc1-2.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.O=C(O)C1CCC[N-]1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C21H19N2O.C8H4F3N4.C8H9NO.C5H8NO2.C5H12O4.4Ir/c4*1-13-12-22-19(20(23-13)24-4)14-9-10-16-15-7-5-6-8-17(15)21(2,3)18(16)11-14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-9-6-7-4-2-3-5-8(7)10;7-5(8)4-2-1-3-6-4;1-8-4(6)3-5(7)9-2;;;;/h4*5-8,10-12H,1-4H3;1-4H;2-6,10H,1H3;4H,1-3H2,(H,7,8);4-7H,3H2,1-2H3;;;;/q5*-1;;-1;;;;;/b;;;;;9-6+;;;;;;
InChIKeyXXWMIDMVZSFBKK-GNKJPTCYSA-N
MW2629.03 g/mol
LogP21.13
Rot. Bonds15

About 1,3-dimethoxypropane-1,3-diol;tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5-methylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

1,3-dimethoxypropane-1,3-diol;tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5-methylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 160899682) has the molecular formula C110H109F3Ir4N14O11-6 and a molecular weight of 2629.03 g/mol. Its IUPAC name is 1,3-dimethoxypropane-1,3-diol;tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5-methylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Name1,3-dimethoxypropane-1,3-diol;tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5-methylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID160899682
Molecular FormulaC110H109F3Ir4N14O11-6
Molecular Weight2629.03 g/mol
Exact Mass2630.69
IUPAC Name1,3-dimethoxypropane-1,3-diol;tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5-methylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESC/N=C/c1ccccc1O.COC(O)CC(O)OC.COc1nc(C)cnc1-c1[c-]cc2c(c1)C(C)(C)c1ccccc1-2.COc1nc(C)cnc1-c1[c-]cc2c(c1)C(C)(C)c1ccccc1-2.COc1nc(C)cnc1-c1[c-]cc2c(c1)C(C)(C)c1ccccc1-2.COc1nc(C)cnc1-c1[c-]cc2c(c1)C(C)(C)c1ccccc1-2.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.O=C(O)C1CCC[N-]1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C21H19N2O.C8H4F3N4.C8H9NO.C5H8NO2.C5H12O4.4Ir/c4*1-13-12-22-19(20(23-13)24-4)14-9-10-16-15-7-5-6-8-17(15)21(2,3)18(16)11-14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-9-6-7-4-2-3-5-8(7)10;7-5(8)4-2-1-3-6-4;1-8-4(6)3-5(7)9-2;;;;/h4*5-8,10-12H,1-4H3;1-4H;2-6,10H,1H3;4H,1-3H2,(H,7,8);4-7H,3H2,1-2H3;;;;/q5*-1;;-1;;;;;/b;;;;;9-6+;;;;;;
InChIKeyXXWMIDMVZSFBKK-GNKJPTCYSA-N
XLogP21.13
TPSA335.72 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002629.03
LogP ≤ 521.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,3-dimethoxypropane-1,3-diol;tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5-methylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine with MolForge

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Related Compounds

Tetrakis(iridium);pentakis(3-methoxy-5-methyl-2-phenylpyrazine);2-(methyliminomethyl)phenol;pentane-2,4-diol;2-phenylpyridine;platinum;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 158311300
1,3-Dimethoxypropane-1,3-diol;tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 159134242
Tetrakis(iridium);tetrakis(3-methoxy-5-methyl-2-phenylpyrazine);2-(methyliminomethyl)phenol;2-phenylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 159216104
Tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 159571056
Tris(2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5-methylpyrazine);tris(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 161106659
1,3-Dimethoxypropane-1,3-diol;tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5-methylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 161972038

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxypropane-1,3-diol;tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5-methylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of 1,3-dimethoxypropane-1,3-diol;tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5-methylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 160899682) is 1,3-dimethoxypropane-1,3-diol;tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5-methylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for 1,3-dimethoxypropane-1,3-diol;tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5-methylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for 1,3-dimethoxypropane-1,3-diol;tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5-methylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is C/N=C/c1ccccc1O.COC(O)CC(O)OC.COc1nc(C)cnc1-c1[c-]cc2c(c1)C(C)(C)c1ccccc1-2.COc1nc(C)cnc1-c1[c-]cc2c(c1)C(C)(C)c1ccccc1-2.COc1nc(C)cnc1-c1[c-]cc2c(c1)C(C)(C)c1ccccc1-2.COc1nc(C)cnc1-c1[c-]cc2c(c1)C(C)(C)c1ccccc1-2.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.O=C(O)C1CCC[N-]1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 1,3-dimethoxypropane-1,3-diol;tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5-methylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is XXWMIDMVZSFBKK-GNKJPTCYSA-N. The full InChI is InChI=1S/4C21H19N2O.C8H4F3N4.C8H9NO.C5H8NO2.C5H12O4.4Ir/c4*1-13-12-22-19(20(23-13)24-4)14-9-10-16-15-7-5-6-8-17(15)21(2,3)18(16)11-14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-9-6-7-4-2-3-5-8(7)10;7-5(8)4-2-1-3-6-4;1-8-4(6)3-5(7)9-2;;;;/h4*5-8,10-12H,1-4H3;1-4H;2-6,10H,1H3;4H,1-3H2,(H,7,8);4-7H,3H2,1-2H3;;;;/q5*-1;;-1;;;;;/b;;;;;9-6+;;;;;;.
What are the key properties of 1,3-dimethoxypropane-1,3-diol;tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5-methylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
1,3-dimethoxypropane-1,3-diol;tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5-methylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 2629.03 g/mol, XLogP of 21.13, 15 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxypropane-1,3-diol;tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5-methylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 160899682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).